Meeting Notes 10-30-2023

Minutes of SBI-FAIR October 30 2023, Meeting

Present: Geoffrey Fox, Gregor von Laszewski, Przemek Porebski, Piotr Luszczek, Vikram Jadhao,** **Shantenu Jha, Margaret Lentz

• AI for Science report AI for Science, Energy, and Security Report | Argonne National Laboratory
• ASCAC Advanced Scientific Comput… | U.S. DOE Office of Science(SC)
• Hal Finkel’s (Director Research ASCR Advanced Scientific Computing talk ASCR Research Priorities is important
• Anticipated Solicitations in FY 2024
  • Compared to FY 2023, expect a smaller number of larger, more-broadly-scoped solicitations driving innovation across ASCR’s research community.
  • In appropriate areas, ASCR will expand its strategy of solicitating longer-term projects and, in most areas, encouraging partnerships between DOE National Laboratories, academic institutions, and industry.
  • ASCR will continue to seek opportunities to expand the set of institutions represented in our portfolio and encourages our entire community to assist in this process by actively exploring potential collaborations with a diverse set of potential partners.
• Areas of interest include, but are not limited to:
  • Applied mathematics and computer science targeting quantum computing across the full software stack.
  • Applied mathematics and computer science focused on key topics in AI for Science, including scientific foundation models, decision support for complex systems, privacy-preserving federated AI systems, AI for digital twins, and AI for scientific programming.
  • Microelectronics co-design combining innovation in materials, devices, systems, architectures, algorithms, and software (including through Microelectronics Research Centers).
  • Correctness for scientific computing, data reduction, new visualization and collaboration paradigms, parallel discrete-event simulation, neuromorphic computing, and advanced wireless for science.
  • Continued evolution of the scientific software ecosystem enabling community participation in exascale innovation, adoption of AI techniques, and accelerated research productivity.
• She noted the Executive order today, Executive Order on the Safe, Secure, and Trustworthy Development and Use of Artificial Intelligence | The White House, and this message (trustworthiness) will be reflected in DOE programs.
• Microelectronics will be a thrust
• NAIRR $140M is important

Rutgers

Shantenu Jha gave a thorough presentation  


There were four items below with status given in **bold**

1. Develop and Characterize Surrogates in the Context of NVBL Pipeline
   1. Published in Scientific Reports: Performance of Surrogate models without loss of accuracy (Stage 1 of NVBL Drug discovery pipeline) (Done)
2. Performance & taxonomy of surrogates coupled to HPC (paper in a month) 2. Survey surrogates coupled to HPC simulations (Almost complete 2023-Q3) 3. Generalized framework of surrogate performance (Ongoing 2023-Q4) 1. Optimal Decision making in the DD pipeline (published)
3. Tools (Ongoing) 4. Preliminary work on mini-apps under review; extend to FAIR mini-apps for surrogates taxonomy 5. Deployed on DOE leadership class machines
4. Interact with MLCommons** (Anticipate start in 2023/Q4)**
   6. Benchmarks for surrogate coupled to HPC workflows

Indiana

• Vikram Jadhao presented
• Accuracy speed up tradeoff for molecular dynamics surrogates
• Looking for datasets with errors
• Followed up with later discussions with Rutgers so can feed into software

Tennessee

• Piotr Luszczek gave presentation
• He reported on progress with SAbath and MiniWeatherML
• He is giving several presentations

Virginia

• **Presentation **
• We discussed progress with surrogates and enhancements to Sabath
• We discussed repository and noted that different models need different specific environments
  • Requirements.txt will specify this
  • Different target hardware needs to be supported
• OSMIBench will be released before end of year
• Support separate repositories in the future
• We discussed papers and, in particular, a poster at the Oak Ridge OLCF users meeting.

Argonne

• Finished the contract but will, of course, complete their papers.